#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/04/4000490.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4000490
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm0489845
_journal_year                    2004
_chemical_absolute_configuration syn
_chemical_formula_sum            'C39 H56 N2 O9 S2'
_chemical_formula_weight         760.98
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 114.405(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.267(3)
_cell_length_b                   8.7932(15)
_cell_length_c                   16.438(3)
_cell_measurement_temperature    298(2)
_cell_volume                     2009.5(6)
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14420
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8056
_exptl_absorpt_correction_type   'Empirical(Bruker SADABS)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.30
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(7)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.899
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         7765
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.899
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0709P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1227
_reflns_number_gt                4802
_reflns_number_total             7765
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               4000490
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.82902(5) 0.31921(10) 0.02202(5) 0.0533(2) Uani 1 1 d . . .
S2 S 0.69616(7) 0.50914(11) 0.45528(6) 0.0669(3) Uani 1 1 d . . .
O1 O 0.66638(15) 0.5403(3) -0.12734(14) 0.0617(6) Uani 1 1 d . . .
O2 O 0.91904(18) 0.2735(3) 0.08888(16) 0.0864(8) Uani 1 1 d . . .
O3 O 0.74257(18) 0.2558(3) 0.02002(18) 0.0760(7) Uani 1 1 d . . .
O4 O 0.98804(18) 0.1644(3) -0.1194(2) 0.0841(8) Uani 1 1 d . . .
O5 O 0.66027(19) 0.9105(3) 0.43160(16) 0.0732(7) Uani 1 1 d . . .
O6 O 0.6568(2) 0.4400(4) 0.51004(19) 0.0977(10) Uani 1 1 d . . .
O7 O 0.7305(2) 0.4174(3) 0.40371(17) 0.0893(8) Uani 1 1 d . . .
O8 O 0.7965(5) 0.5815(8) 0.7012(4) 0.0990(18) Uani 0.50 1 d P . .
O8A O 0.9297(4) 0.8684(7) 0.6158(4) 0.0870(16) Uani 0.50 1 d P . .
O9 O 0.5030(3) 0.2490(5) 0.5170(3) 0.1293(13) Uani 1 1 d . . .
N1 N 0.82147(16) 0.5028(3) 0.02793(16) 0.0539(6) Uani 1 1 d . . .
H1A H 0.8694 0.5579 0.0313 0.065 Uiso 1 1 calc R . .
N2 N 0.61291(18) 0.6205(3) 0.38724(17) 0.0565(7) Uani 1 1 d . . .
H2B H 0.5566 0.6217 0.3872 0.068 Uiso 1 1 calc R . .
C1 C 0.6543(2) 0.6996(4) 0.1052(2) 0.0475(7) Uani 1 1 d . . .
C2 C 0.5743(2) 0.7191(3) 0.0244(2) 0.0472(7) Uani 1 1 d . . .
C3 C 0.5775(2) 0.6679(4) -0.0545(2) 0.0494(7) Uani 1 1 d . . .
H3B H 0.5245 0.6824 -0.1084 0.059 Uiso 1 1 calc R . .
C4 C 0.6576(2) 0.5963(3) -0.0539(2) 0.0464(7) Uani 1 1 d . . .
C5 C 0.7384(2) 0.5750(4) 0.0277(2) 0.0457(7) Uani 1 1 d . . .
C6 C 0.73662(19) 0.6253(4) 0.1076(2) 0.0479(7) Uani 1 1 d . . .
C7 C 0.5861(3) 0.5560(6) -0.2113(2) 0.0930(15) Uani 1 1 d . . .
H40A H 0.6014 0.5121 -0.2573 0.139 Uiso 1 1 calc R . .
H40B H 0.5714 0.6619 -0.2238 0.139 Uiso 1 1 calc R . .
H40C H 0.5316 0.5046 -0.2093 0.139 Uiso 1 1 calc R . .
C8 C 0.8216(2) 0.5967(5) 0.1941(2) 0.0672(10) Uani 1 1 d . . .
H8A H 0.8712 0.5468 0.1825 0.101 Uiso 1 1 calc R . .
H8B H 0.8027 0.5334 0.2315 0.101 Uiso 1 1 calc R . .
H8C H 0.8455 0.6918 0.2236 0.101 Uiso 1 1 calc R . .
C9 C 0.4836(2) 0.7921(4) 0.0206(2) 0.0625(9) Uani 1 1 d . . .
H9A H 0.4367 0.7957 -0.0402 0.094 Uiso 1 1 calc R . .
H9B H 0.4975 0.8936 0.0440 0.094 Uiso 1 1 calc R . .
H9C H 0.4587 0.7338 0.0557 0.094 Uiso 1 1 calc R . .
C10 C 0.6535(2) 0.7584(4) 0.1910(2) 0.0462(7) Uani 1 1 d . . .
C11 C 0.6799(2) 0.9087(4) 0.2158(2) 0.0514(7) Uani 1 1 d . . .
C12 C 0.6816(2) 0.9626(4) 0.2956(2) 0.0551(8) Uani 1 1 d . . .
H12A H 0.6976 1.0636 0.3117 0.066 Uiso 1 1 calc R . .
C13 C 0.6599(2) 0.8675(3) 0.3511(2) 0.0504(8) Uani 1 1 d . . .
C14 C 0.6345(2) 0.7167(4) 0.3272(2) 0.0472(7) Uani 1 1 d . . .
C15 C 0.62851(19) 0.6618(3) 0.2455(2) 0.0462(7) Uani 1 1 d . . .
C16 C 0.7049(2) 1.0159(4) 0.1567(2) 0.0668(9) Uani 1 1 d . . .
H16A H 0.6997 0.9632 0.1038 0.100 Uiso 1 1 calc R . .
H16B H 0.7696 1.0520 0.1884 0.100 Uiso 1 1 calc R . .
H16C H 0.6613 1.1007 0.1404 0.100 Uiso 1 1 calc R . .
C17 C 0.5963(2) 0.5014(4) 0.2157(2) 0.0607(8) Uani 1 1 d . . .
H17A H 0.5969 0.4843 0.1582 0.091 Uiso 1 1 calc R . .
H17B H 0.5323 0.4868 0.2116 0.091 Uiso 1 1 calc R . .
H17C H 0.6393 0.4311 0.2582 0.091 Uiso 1 1 calc R . .
C18 C 0.6924(5) 1.0583(6) 0.4626(3) 0.131(2) Uani 1 1 d . . .
H18A H 0.6869 1.0753 0.5180 0.197 Uiso 1 1 calc R . .
H18B H 0.6537 1.1313 0.4192 0.197 Uiso 1 1 calc R . .
H18C H 0.7584 1.0691 0.4717 0.197 Uiso 1 1 calc R . .
C19 C 0.8346(2) 0.2898(4) -0.0820(2) 0.0591(8) Uani 1 1 d . . .
H19A H 0.7806 0.3425 -0.1273 0.071 Uiso 1 1 calc R . .
H19B H 0.8928 0.3376 -0.0797 0.071 Uiso 1 1 calc R . .
C20 C 0.8334(2) 0.1272(4) -0.1122(2) 0.0527(8) Uani 1 1 d . . .
C21 C 0.8519(3) -0.0072(5) -0.0443(3) 0.0777(10) Uani 1 1 d . . .
H21A H 0.9196 -0.0154 -0.0048 0.093 Uiso 1 1 calc R . .
H21B H 0.8152 0.0058 -0.0088 0.093 Uiso 1 1 calc R . .
C22 C 0.8169(4) -0.1491(5) -0.1063(3) 0.0993(14) Uani 1 1 d . . .
H22A H 0.8678 -0.2238 -0.0923 0.119 Uiso 1 1 calc R . .
H22B H 0.7618 -0.1962 -0.1014 0.119 Uiso 1 1 calc R . .
C23 C 0.7899(3) -0.0824(5) -0.1981(3) 0.0804(11) Uani 1 1 d . . .
H23A H 0.7482 -0.1486 -0.2466 0.097 Uiso 1 1 calc R . .
C24 C 0.8811(3) -0.0389(5) -0.2054(3) 0.0830(12) Uani 1 1 d . . .
H24A H 0.8695 -0.0110 -0.2661 0.100 Uiso 1 1 calc R . .
H24B H 0.9281 -0.1203 -0.1853 0.100 Uiso 1 1 calc R . .
C25 C 0.9125(3) 0.0961(4) -0.1435(2) 0.0648(9) Uani 1 1 d . . .
C26 C 0.7441(2) 0.0710(5) -0.1948(3) 0.0712(10) Uani 1 1 d . . .
C27 C 0.7235(3) 0.1733(6) -0.2766(3) 0.1062(16) Uani 1 1 d . . .
H27A H 0.7796 0.1783 -0.2889 0.159 Uiso 1 1 calc R . .
H27B H 0.7070 0.2736 -0.2646 0.159 Uiso 1 1 calc R . .
H27C H 0.6709 0.1317 -0.3274 0.159 Uiso 1 1 calc R . .
C28 C 0.6524(3) 0.0599(6) -0.1788(4) 0.122(2) Uani 1 1 d . . .
H28A H 0.6002 0.0261 -0.2325 0.183 Uiso 1 1 calc R . .
H28B H 0.6374 0.1581 -0.1624 0.183 Uiso 1 1 calc R . .
H28C H 0.6622 -0.0113 -0.1316 0.183 Uiso 1 1 calc R . .
C29 C 0.7917(3) 0.6334(5) 0.5219(3) 0.0827(12) Uani 1 1 d . . .
C30 C 0.8675(6) 0.5175(11) 0.5977(6) 0.057(2) Uani 0.50 1 d P . .
C30A C 0.8821(7) 0.6025(11) 0.6009(6) 0.062(2) Uani 0.50 1 d P . .
C31 C 0.8740(9) 0.3431(14) 0.5910(7) 0.074(3) Uani 0.50 1 d P . .
C31A C 0.9519(9) 0.7409(16) 0.6353(8) 0.056(3) Uani 0.50 1 d P . .
C32 C 0.9755(7) 0.2944(12) 0.6557(7) 0.097(3) Uani 0.50 1 d P . .
C32A C 1.0515(8) 0.6853(12) 0.6980(7) 0.092(3) Uani 0.50 1 d P . .
C33 C 1.0214(4) 0.4867(8) 0.6988(4) 0.127(2) Uani 1 1 d . . .
C34 C 0.9620(4) 0.4931(6) 0.7535(3) 0.1020(16) Uani 1 1 d . . .
H34A H 0.9572 0.3934 0.7766 0.122 Uiso 1 1 calc R . .
H34B H 0.9899 0.5634 0.8031 0.122 Uiso 1 1 calc R . .
C35 C 0.8647(3) 0.5479(5) 0.6878(3) 0.0785(11) Uani 1 1 d . . .
C36 C 0.9644(4) 0.5242(11) 0.6102(4) 0.173(4) Uani 1 1 d . . .
C37 C 0.9999(4) 0.5301(8) 0.5385(4) 0.1261(19) Uani 1 1 d . . .
H37A H 0.9651 0.4579 0.4927 0.189 Uiso 1 1 calc R . .
H37B H 1.0672 0.5058 0.5632 0.189 Uiso 1 1 calc R . .
H37C H 0.9903 0.6305 0.5133 0.189 Uiso 1 1 calc R . .
C38 C 0.9942(11) 0.741(3) 0.6547(13) 0.103(7) Uani 0.50 1 d P . .
C38A C 0.9133(13) 0.3121(14) 0.5851(13) 0.107(5) Uani 0.50 1 d P . .
C39 C 0.4412(5) 0.2682(12) 0.4246(4) 0.190(4) Uani 1 1 d . . .
